MMsINC Database Search


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MMsINC code: MMs00276168

Type: Neutral
Formula: C₂₄H₂₇NO₂

SMILES:

O(CCC)c1ccc(cc1)-c1cc(nc(c1)C)-c1ccc(OCCC)cc1

InChI:

InChI=1/C24H27NO2/c1-4-14-26-22-10-6-19(7-11-22)21-16-18(3)25-24(17-21)20-8-12-23(13-9-20)27-15-5-2/h6-13,16-17H,4-5,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7129 kcal/mol

Physical Properties
Molecular Weight: 361.485 g/mol	logS: -6.42041	SlogP: 6.30162	Reactive groups: 0

Topological Properties
Globularity: 0.00795942	Sterimol/B1: 1.969	Sterimol/B2: 2.37575	Sterimol/B3: 2.51307
Sterimol/B4: 11.7942	Sterimol/L: 19.8111

Surface and Volume Properties
Accessible surface: 720.151	Positive charged surface: 448.165	Negative charged surface: 253.231	Volume: 382.25
Hydrophobic surface: 649.053	Hydrophilic surface: 71.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.